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Zr5Re3

Alexandria ALEX

Alex-ID: agm005490791 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Zr5Re3
Alex-ID
agm005490791
Elements
2
Sites
8
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
152.85
ų
Cell a
5.8812
Å
Cell b
5.8812
Å
Cell c
4.6628
Å
α angle
90.00
°
β angle
90.00
°
γ angle
108.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr5Re3
Zr
5.00 · 62.5%
Re
3.00 · 37.5%

Energy & Stability

Energy above hull
0.1440
eV/atom
Formation energy
-0.0946
eV/atom
Corrected total energy
-80.8416
eV
Raw total energy
-80.8416
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
8.7816
Total magnetisation
0.0012
μB

Additional Information

Prototype ID

A3B5_1_spg65

Decomposition

Zr21Re25 Zr

Computed at

2023-03-19 05:20:07.210666

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005490791).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX 
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm005490791
data_agm005490791
_cell_length_a     5.88118
_cell_length_b     5.88118
_cell_length_c     4.66278
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  108.60255
_cell_volume       152.85162
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Zr1 Zr 0.00000 0.00000 0.00000 1.00000
  Zr2 Zr 0.50000 0.00000 0.00000 1.00000
  Zr3 Zr 0.00000 0.50000 0.00000 1.00000
  Zr4 Zr 0.73098 0.73098 0.50000 1.00000
  Zr5 Zr 0.26902 0.26902 0.50000 1.00000
  Re1 Re 0.50000 0.50000 0.00000 1.00000
  Re2 Re 0.75993 0.24007 0.50000 1.00000
  Re3 Re 0.24007 0.75993 0.50000 1.00000
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